methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate

C16H21N3O4S — CID 41421126

IUPACmethyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CCn2cnc3ccccc32)CC1
InChIInChI=1S/C16H21N3O4S/c1-23-16(20)13-6-8-19(9-7-13)24(21,22)11-10-18-12-17-14-4-2-3-5-15(14)18/h2-5,12-13H,6-11H2,1H3
InChIKeyQZJCGYSPPMLIHO-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.25
Rot. Bonds5

About methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate

methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate (PubChem CID 41421126) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate
PubChem CID41421126
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namemethyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CCn2cnc3ccccc32)CC1
InChIInChI=1S/C16H21N3O4S/c1-23-16(20)13-6-8-19(9-7-13)24(21,22)11-10-18-12-17-14-4-2-3-5-15(14)18/h2-5,12-13H,6-11H2,1H3
InChIKeyQZJCGYSPPMLIHO-UHFFFAOYSA-N
XLogP1.25
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3R)-3-methylpiperidin-1-yl]sulfonylethyl]benzimidazole
CID 41421069
1-[4-[2-(benzimidazol-1-yl)ethylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
CID 47068807
1-(benzenesulfonyl)-N-[3-(benzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 55408023
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
3-(benzimidazol-1-yl)-N-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]propanamide
CID 124758885
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-(benzimidazol-1-ylmethyl)piperidine-4-carboxamide
CID 2809739
(4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 72939058
methyl 1-[2-[(3,4-dimethoxybenzoyl)amino]ethylsulfonyl]piperidine-4-carboxylate
CID 7618747
1-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazole
CID 18125983
4-(benzimidazol-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 172582070

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate (CID 41421126) is methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)CCn2cnc3ccccc32)CC1.
What is the InChIKey of methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate?
The InChIKey is QZJCGYSPPMLIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-23-16(20)13-6-8-19(9-7-13)24(21,22)11-10-18-12-17-14-4-2-3-5-15(14)18/h2-5,12-13H,6-11H2,1H3.
What are the key properties of methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate?
methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(benzimidazol-1-yl)ethylsulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 41421126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).